ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H23FN4O4S — CID 135792339

About ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792339) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792339
• Molecular Formula: C24H23FN4O4S
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.14
• IUPAC Name: ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C24H23FN4O4S/c1-4-33-22(31)19-14(2)26-23-27-24(34-13-17-7-5-6-8-18(17)25)28-29(23)20(19)15-9-11-16(12-10-15)21(30)32-3/h5-12,20H,4,13H2,1-3H3,(H,26,27,28)
• InChIKey: NJSZKDHQFHVEFS-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792339) is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(C(=O)OC)cc1.

What is the InChIKey of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is NJSZKDHQFHVEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-4-33-22(31)19-14(2)26-23-27-24(34-13-17-7-5-6-8-18(17)25)28-29(23)20(19)15-9-11-16(12-10-15)21(30)32-3/h5-12,20H,4,13H2,1-3H3,(H,26,27,28).

What are the key properties of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).